GENERAL INFO

Title: 000179574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -916.198824459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7446 -3.2727 0.5079 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5438 -114.9988 -120.0574 -11.4536 -4.6758 2.0137

JOB |

Energies

Energy Value Units
SCF Done: -916.198784303 Eh
Zero-point correction 0.293786 Eh
Thermal correction to Energy 0.311544 Eh
Thermal correction to Enthalpy 0.312488 Eh
Thermal correction to Gibbs Free Energy 0.247309 Eh
Sum of electronic and zero-point Energies -915.904998 Eh
Sum of electronic and thermal Energies -915.887240 Eh
Sum of electronic and thermal Enthalpies -915.886296 Eh
Sum of electronic and thermal Free Energies -915.951476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8355 -3.2659 -0.3982 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4241 -114.1178 -119.6912 10.7751 -4.8563 -2.5278

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